N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide

C20H22ClN3O4S — CID 4942754

IUPACN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-2-3-4-7-12-28-18-9-6-5-8-15(18)19(25)23-20(29)22-17-11-10-14(24(26)27)13-16(17)21/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,22,23,25,29)
InChIKeyBJLZZBDXXSWEJJ-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.33
Rot. Bonds9

About N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide

N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide (PubChem CID 4942754) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
PubChem CID4942754
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-2-3-4-7-12-28-18-9-6-5-8-15(18)19(25)23-20(29)22-17-11-10-14(24(26)27)13-16(17)21/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,22,23,25,29)
InChIKeyBJLZZBDXXSWEJJ-UHFFFAOYSA-N
XLogP5.33
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
N-[(2,4-dichlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355875
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
CID 130176588
2-(2-ethoxyethoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17122964
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54782109
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 54784782

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide (CID 4942754) is N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide?
The InChIKey is BJLZZBDXXSWEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-2-3-4-7-12-28-18-9-6-5-8-15(18)19(25)23-20(29)22-17-11-10-14(24(26)27)13-16(17)21/h5-6,8-11,13H,2-4,7,12H2,1H3,(H2,22,23,25,29).
What are the key properties of N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide?
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide has a molecular weight of 435.93 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 4942754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).